methyl (E)-3-[2-(trifluoromethylsulfonylamino)phenyl]prop-2-enoate

C11H10F3NO4S — CID 155933706

IUPACmethyl (E)-3-[2-(trifluoromethylsulfonylamino)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H10F3NO4S/c1-19-10(16)7-6-8-4-2-3-5-9(8)15-20(17,18)11(12,13)14/h2-7,15H,1H3/b7-6+
InChIKeyHQFPMBUICFLMEO-VOTSOKGWSA-N
MW309.27 g/mol
LogP2.13
Rot. Bonds4

About methyl (E)-3-[2-(trifluoromethylsulfonylamino)phenyl]prop-2-enoate

methyl (E)-3-[2-(trifluoromethylsulfonylamino)phenyl]prop-2-enoate (PubChem CID 155933706) has the molecular formula C11H10F3NO4S and a molecular weight of 309.27 g/mol. Its IUPAC name is methyl (E)-3-[2-(trifluoromethylsulfonylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-(trifluoromethylsulfonylamino)phenyl]prop-2-enoate
PubChem CID155933706
Molecular FormulaC11H10F3NO4S
Molecular Weight309.27 g/mol
Exact Mass309.03
IUPAC Namemethyl (E)-3-[2-(trifluoromethylsulfonylamino)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H10F3NO4S/c1-19-10(16)7-6-8-4-2-3-5-9(8)15-20(17,18)11(12,13)14/h2-7,15H,1H3/b7-6+
InChIKeyHQFPMBUICFLMEO-VOTSOKGWSA-N
XLogP2.13
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Methyl p-aminocinnamate
CID 6365615
methyl (E)-3-[5-fluoro-2-(phenylsulfamoyl)phenyl]prop-2-enoate
CID 25011437
butyl (E)-3-(2-amino-5-fluorophenyl)prop-2-enoate
CID 139225007
methyl (E)-3-(2-amino-3-fluorophenyl)acrylate
CID 12134038
(E)-Ethyl 3-(2-amino-5-(trifluoromethyl)phenyl)acrylate
CID 86649426
ethyl (E)-3-(2-amino-5-fluorophenyl)prop-2-enoate
CID 122533927
Ethyl 3-(2-aminophenyl)acrylate
CID 5984553
methyl (E)-3-(3-aminophenyl)acrylate
CID 12394366
Methyl 3-(2-aminophenyl)prop-2-enoate
CID 53439609
ethyl (E)-3-[2-(trifluoromethylsulfonylamino)phenyl]prop-2-enoate
CID 155933717
dimethyl (2Z,4E)-3-[[3-ethyl-2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate
CID 166444379
dimethyl (2Z,4E)-3-[[2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate
CID 166444380

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-(trifluoromethylsulfonylamino)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-(trifluoromethylsulfonylamino)phenyl]prop-2-enoate (CID 155933706) is methyl (E)-3-[2-(trifluoromethylsulfonylamino)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-(trifluoromethylsulfonylamino)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-(trifluoromethylsulfonylamino)phenyl]prop-2-enoate is COC(=O)/C=C/c1ccccc1NS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl (E)-3-[2-(trifluoromethylsulfonylamino)phenyl]prop-2-enoate?
The InChIKey is HQFPMBUICFLMEO-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H10F3NO4S/c1-19-10(16)7-6-8-4-2-3-5-9(8)15-20(17,18)11(12,13)14/h2-7,15H,1H3/b7-6+.
What are the key properties of methyl (E)-3-[2-(trifluoromethylsulfonylamino)phenyl]prop-2-enoate?
methyl (E)-3-[2-(trifluoromethylsulfonylamino)phenyl]prop-2-enoate has a molecular weight of 309.27 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-(trifluoromethylsulfonylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 155933706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).